ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
7342
7343
7344
7345
7346
7347
7348
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ni/100 C4H10O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-326.81201837; eV
	25-Jun-2024	/Intermediates/Ni/100 C3H6O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-302.78950139; eV
	25-Jun-2024	/Intermediates/Au/100 H2O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2501-2401	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	15-Jul-2024	/Geom_Opt THF•ᐧᐧᐧHI	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-243.838403559; Eh
	26-Aug-2024	geom30_nox2_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1564.216774; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H8O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-319.29289302; eV
	25-Jun-2024	/Intermediates/Ni/100 C4H8O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-318.72252623; eV
	18-Jun-2024	/Transition_states/Ru/0001 2423-2323	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Geometry optimization	DFT	-	-
	23-Jul-2025	/TiO2(110)/CxHyO2-3/Carbonic-acid/bridge_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1118.90270129; eV

Results 73441-73450 of 104128 (Search time: 0.053 seconds).